ID: ALA3401168

Max Phase: Preclinical

Molecular Formula: C23H43O6P

Molecular Weight: 446.57

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCCCCCCCCCOP1(=O)OCCC(C(=O)OC)=C(C)O1

Standard InChI:  InChI=1S/C23H43O6P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-27-30(25)28-20-18-22(21(2)29-30)23(24)26-3/h4-20H2,1-3H3

Standard InChI Key:  UQUOYRVMTVUYSM-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 446.57

Molecular Weight (Monoisotopic): 446.2797

AlogP: 7.48

#Rotatable Bonds: 17

Polar Surface Area: 71.06

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 7.08

CX LogD: 7.08

Aromatic Rings: 0

Heavy Atoms: 30

QED Weighted: 0.13

Np Likeness Score: 0.32

References

1. Vasilieva E, Dutta S, Malla RK, Martin BP, Spilling CD, Dupureur CM..  (2015)  Rat hormone sensitive lipase inhibition by cyclipostins and their analogs.,  23  (5): [PMID:25678014] [10.1016/j.bmc.2015.01.028]

2. Cavalier JF, Spilling CD, Durand T, Camoin L, Canaan S..  (2021)  Lipolytic enzymes inhibitors: A new way for antibacterial drugs discovery.,  209  [PMID:33071055] [10.1016/j.ejmech.2020.112908]

3. Addison W, Frederickson M, Coyne AG, Abell C..  (2022)  Potential therapeutic targets from Mycobacterium abscessus (Mab): recently reported efforts towards the discovery of novel antibacterial agents to treat Mab infections.,  13  (4.0): [PMID:35647542] [10.1039/d1md00359c]

Source

Source(1):

• Scientific Literature